ChemSpider 2D Image | (3R,4S)-8-Hydroxy-3,4-dimethyl-5-(~2~H_2_)methyl-6-oxo-4,6-dihydro-3H-isochromene-7-(~13~C)carboxylic acid | C1213CH12D2O5

(3R,4S)-8-Hydroxy-3,4-dimethyl-5-(2H2)methyl-6-oxo-4,6-dihydro-3H-isochromene-7-(13C)carboxylic acid

  • Molecular FormulaC1213CH12D2O5
  • Average mass253.252 Da
  • Monoisotopic mass253.100037 Da
  • ChemSpider ID48057830

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3R,4S)-8-Hydroxy-3,4-dimethyl-5-(2H2)methyl-6-oxo-4,6-dihydro-3H-isochromen-7-(13C)carbonsäure [German] [ACD/IUPAC Name]
(3R,4S)-8-Hydroxy-3,4-dimethyl-5-(2H2)methyl-6-oxo-4,6-dihydro-3H-isochromene-7-(13C)carboxylic acid [ACD/IUPAC Name]
3H-2-Benzopyran-7-carboxylic-13C acid, 4,6-dihydro-8-hydroxy-3,4-dimethyl-5-(methyl-d2)-6-oxo-, (3R,4S)- [ACD/Index Name]
Acide (3R,4S)-8-hydroxy-3,4-diméthyl-5-(2H2)méthyl-6-oxo-4,6-dihydro-3H-isochromène-7-(13C)carboxylique [French] [ACD/IUPAC Name]
(-)-Citrinin-13C,d2
1329611-85-9 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.596
    Molar Refractivity: 61.7±0.4 cm3
    #H bond acceptors:
    #H bond donors:
    #Freely Rotating Bonds:
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area:
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 56.0±5.0 dyne/cm
    Molar Volume: 181.5±5.0 cm3

    Click to predict properties on the Chemicalize site


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